(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

C27H33FN4O5 — CID 10346321

About (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 10346321) has the molecular formula C27H33FN4O5 and a molecular weight of 512.58 g/mol. Its IUPAC name is (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
• PubChem CID: 10346321
• Molecular Formula: C27H33FN4O5
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
• SMILES: CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F
• InChI: InChI=1S/C27H33FN4O5/c1-2-37-23-10-7-19(14-21(23)28)22(15-25(34)35)31-24(33)16-32-13-11-18(27(32)36)6-9-20-8-5-17-4-3-12-29-26(17)30-20/h5,7-8,10,14,18,22H,2-4,6,9,11-13,15-16H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t18-,22-/m0/s1
• InChIKey: FJUFYEBFJYPEFS-AVRDEDQJSA-N
• XLogP: 3.09
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (CID 10346321) is (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)CN2CC[C@H](CCc3ccc4c(n3)NCCC4)C2=O)cc1F.

What is the InChIKey of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The InChIKey is FJUFYEBFJYPEFS-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H33FN4O5/c1-2-37-23-10-7-19(14-21(23)28)22(15-25(34)35)31-24(33)16-32-13-11-18(27(32)36)6-9-20-8-5-17-4-3-12-29-26(17)30-20/h5,7-8,10,14,18,22H,2-4,6,9,11-13,15-16H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t18-,22-/m0/s1.

What are the key properties of (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

(3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 512.58 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-ethoxy-3-fluorophenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10346321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).